2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid

C16H19N3O4 — CID 82563127

IUPAC2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)C1CCCN(c2nc3ccc(C(=O)O)cc3[nH]2)C1
InChIInChI=1S/C16H19N3O4/c1-2-23-15(22)11-4-3-7-19(9-11)16-17-12-6-5-10(14(20)21)8-13(12)18-16/h5-6,8,11H,2-4,7,9H2,1H3,(H,17,18)(H,20,21)
InChIKeyYQVDZKLYVACQLE-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.04
Rot. Bonds4

About 2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid

2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 82563127) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
PubChem CID82563127
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)C1CCCN(c2nc3ccc(C(=O)O)cc3[nH]2)C1
InChIInChI=1S/C16H19N3O4/c1-2-23-15(22)11-4-3-7-19(9-11)16-17-12-6-5-10(14(20)21)8-13(12)18-16/h5-6,8,11H,2-4,7,9H2,1H3,(H,17,18)(H,20,21)
InChIKeyYQVDZKLYVACQLE-UHFFFAOYSA-N
XLogP2.04
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
CID 82563125
ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 46359174
2-piperidin-1-yl-3H-benzimidazole-5-carboxylic acid
CID 82563117
ethyl 1-(6-bromo-1H-benzimidazol-2-yl)piperidine-4-carboxylate
CID 82563531
3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 53052820
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92876841
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid (CID 82563127) is 2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid is CCOC(=O)C1CCCN(c2nc3ccc(C(=O)O)cc3[nH]2)C1.
What is the InChIKey of 2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is YQVDZKLYVACQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-23-15(22)11-4-3-7-19(9-11)16-17-12-6-5-10(14(20)21)8-13(12)18-16/h5-6,8,11H,2-4,7,9H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid?
2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82563127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).